1-(2-bromophenyl)-2-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)ethanone

C13H16BrNO3S — CID 102884766

IUPAC1-(2-bromophenyl)-2-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)ethanone
SMILESCC1CS(=O)(=O)CCN1CC(=O)c1ccccc1Br
InChIInChI=1S/C13H16BrNO3S/c1-10-9-19(17,18)7-6-15(10)8-13(16)11-4-2-3-5-12(11)14/h2-5,10H,6-9H2,1H3
InChIKeyKPMNCLSOGDBCGS-UHFFFAOYSA-N
MW346.25 g/mol
LogP1.75
Rot. Bonds3

About 1-(2-bromophenyl)-2-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)ethanone

1-(2-bromophenyl)-2-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)ethanone (PubChem CID 102884766) has the molecular formula C13H16BrNO3S and a molecular weight of 346.25 g/mol. Its IUPAC name is 1-(2-bromophenyl)-2-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)ethanone.

Molecular Properties

Compound Name1-(2-bromophenyl)-2-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)ethanone
PubChem CID102884766
Molecular FormulaC13H16BrNO3S
Molecular Weight346.25 g/mol
Exact Mass345.00
IUPAC Name1-(2-bromophenyl)-2-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)ethanone
SMILESCC1CS(=O)(=O)CCN1CC(=O)c1ccccc1Br
InChIInChI=1S/C13H16BrNO3S/c1-10-9-19(17,18)7-6-15(10)8-13(16)11-4-2-3-5-12(11)14/h2-5,10H,6-9H2,1H3
InChIKeyKPMNCLSOGDBCGS-UHFFFAOYSA-N
XLogP1.75
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.25
LogP ≤ 51.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)-1-(2-methylphenyl)ethanone
CID 102884755
1-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)ethanone
CID 71857517
2-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)-1-(1-methylpyrrol-3-yl)ethanone
CID 102884752
3-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)-1-phenylpropan-1-one
CID 103935807
2-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)-1-(4-nitrophenyl)ethanone
CID 102884656
N-(4-aminophenyl)-2-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)acetamide
CID 102882723
N-[2-(aminomethyl)phenyl]-2-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)acetamide
CID 102882853
1-(3-chloro-4-methoxyphenyl)-2-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)ethanone
CID 102884762
1-(2,3-dihydro-1-benzofuran-5-yl)-2-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)ethanone
CID 102884646
1-(2-bromophenyl)-2-(3-methylpiperidin-1-yl)ethanone
CID 43219429
1-(2-bromophenyl)-2-(2-ethyl-5-methylpyrrolidin-1-yl)ethanone
CID 83220282
3-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)-1-(4-methylphenyl)propan-1-one
CID 104926801

Frequently Asked Questions

What is the IUPAC name of 1-(2-bromophenyl)-2-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)ethanone?
The IUPAC name of 1-(2-bromophenyl)-2-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)ethanone (CID 102884766) is 1-(2-bromophenyl)-2-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)ethanone.
What is the SMILES notation for 1-(2-bromophenyl)-2-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)ethanone?
The canonical SMILES for 1-(2-bromophenyl)-2-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)ethanone is CC1CS(=O)(=O)CCN1CC(=O)c1ccccc1Br.
What is the InChIKey of 1-(2-bromophenyl)-2-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)ethanone?
The InChIKey is KPMNCLSOGDBCGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrNO3S/c1-10-9-19(17,18)7-6-15(10)8-13(16)11-4-2-3-5-12(11)14/h2-5,10H,6-9H2,1H3.
What are the key properties of 1-(2-bromophenyl)-2-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)ethanone?
1-(2-bromophenyl)-2-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)ethanone has a molecular weight of 346.25 g/mol, XLogP of 1.75, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bromophenyl)-2-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)ethanone is sourced from PubChem (CID 102884766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).